N-tert-butyl-2-chloro-N'-(2-iodobenzoyl)benzohydrazide

ID: ALA2286745

Chembl Id: CHEMBL2286745

PubChem CID: 76316419

Max Phase: Preclinical

Molecular Formula: C18H18ClIN2O2

Molecular Weight: 456.71

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(C)N(NC(=O)c1ccccc1I)C(=O)c1ccccc1Cl

Standard InChI:  InChI=1S/C18H18ClIN2O2/c1-18(2,3)22(17(24)12-8-4-6-10-14(12)19)21-16(23)13-9-5-7-11-15(13)20/h4-11H,1-3H3,(H,21,23)

Standard InChI Key:  PUHBZYAKYDZFIB-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

ABCB1 Tchem P-glycoprotein 1 (14716 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

EcR Ecdysone receptor (281 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
EcR Ecdysone receptor (183 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 456.71Molecular Weight (Monoisotopic): 456.0102AlogP: 4.53#Rotatable Bonds: 2
Polar Surface Area: 49.41Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 8.50CX Basic pKa: CX LogP: 4.90CX LogD: 4.87
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.53Np Likeness Score: -1.13

References

1. Soin T, Swevers L, Kotzia G, Iatrou K, Janssen CR, Rougé P, Harada T, Nakagawa Y, Smagghe G..  (2010)  Comparison of the activity of non-steroidal ecdysone agonists between dipteran and lepidopteran insects, using cell-based EcR reporter assays.,  66  (11): [PMID:20672340] [10.1002/ps.1998]
2. Miyata K, Nakagawa Y, Kimura Y, Ueda K, Akamatsu M..  (2016)  Structure-activity relationships of dibenzoylhydrazines for the inhibition of P-glycoprotein-mediated quinidine transport.,  24  (14): [PMID:27262425] [10.1016/j.bmc.2016.05.039]

Source